ID: ALA5283580

Max Phase: Preclinical

Molecular Formula: C70H121N23O14S2

Molecular Weight: 1573.02

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C70H121N23O14S2/c1-5-40(3)54-66(105)89-51(64(103)86-48(56(75)95)36-42-20-8-7-9-21-42)39-109-108-38-50(88-61(100)47(26-17-33-81-70(78)79)84-59(98)46(25-16-32-80-69(76)77)82-57(96)43(74)22-10-13-29-71)63(102)85-44(23-11-14-30-72)58(97)83-45(24-12-15-31-73)60(99)87-49(37-94)62(101)91-55(41(4)6-2)68(107)93-35-19-28-53(93)67(106)92-34-18-27-52(92)65(104)90-54/h7-9,20-21,40-41,43-55,94H,5-6,10-19,22-39,71-74H2,1-4H3,(H2,75,95)(H,82,96)(H,83,97)(H,84,98)(H,85,102)(H,86,103)(H,87,99)(H,88,100)(H,89,105)(H,90,104)(H,91,101)(H4,76,77,80)(H4,78,79,81)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  LFWRKPDBFGOABA-UIJUJCQMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1573.02

Molecular Weight (Monoisotopic): 1571.8905

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Gitlin-Domagalska A, Dębowski D, Maciejewska A, Samsonov S, Maszota-Zieleniak M, Ptaszyńska N, Łęgowska A, Rolka K..  (2023)  Cyclic Peptidic Furin Inhibitors Developed by Combinatorial Chemistry.,  14  (4): [PMID:37077382] [10.1021/acsmedchemlett.3c00008]

Source

Source(1):

• Scientific Literature